4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-fluoro-3-methylphenyl)methyl]piperidine

• ChemBase编号: 516237
• 分子式: C20H26FN7
• 平均质量: 383.4657432
• 单一同位素质量: 383.22337209
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc(c(cc2)F)C)CC1)CC)Cn1ncnc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)Cc1ccc(c(c1)C)F)Cn1cncn1
• InChI: InChI=1S/C20H26FN7/c1-3-28-19(12-27-14-22-13-23-27)24-25-20(28)17-6-8-26(9-7-17)11-16-4-5-18(21)15(2)10-16/h4-5,10,13-14,17H,3,6-9,11-12H2,1-2H3
• InChIKey: SGNUGWGWYFPCPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-fluoro-3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[4-ethyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-[(4-fluoro-3-methylphenyl)methyl]piperidine
• 别名: 4-[4-ethyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(4-fluoro-3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6823781
• LogD (pH = 7.4): 1.0914804
• Log P: 2.004075
• 摩尔折射率: 120.9286 cm^3
• 极化性: 39.950714 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -2.5
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6